N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide

• ChemBase编号: 787189
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N(C(=O)C(C)C)c1c(c2cc3c(OCCO3)cc2)nccc1
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H18N2O3/c1-11(2)17(20)19-13-4-3-7-18-16(13)12-5-6-14-15(10-12)22-9-8-21-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)
• InChIKey: KMOLNEARVADGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.318726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7698572
• LogD (pH = 7.4): 2.7828407
• Log P: 2.783014
• 摩尔折射率: 83.6871 cm^3
• 极化性: 33.24913 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.78
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3